GENERAL INFO

Title: 000142930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76004
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 10 N 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -267.475735941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0015 -0.7737 -0.0010 0.7737

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.4763 -35.0121 -41.3607 0.0019 -0.9356 0.0044

JOB |

Energies

Energy Value Units
SCF Done: -267.475735426 Eh
Zero-point correction 0.139907 Eh
Thermal correction to Energy 0.146709 Eh
Thermal correction to Enthalpy 0.147654 Eh
Thermal correction to Gibbs Free Energy 0.109897 Eh
Sum of electronic and zero-point Energies -267.335829 Eh
Sum of electronic and thermal Energies -267.329026 Eh
Sum of electronic and thermal Enthalpies -267.328082 Eh
Sum of electronic and thermal Free Energies -267.365838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.7737 -0.0001 0.7737

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.4622 -35.0550 -41.3748 -0.0001 0.8819 0.0002

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